2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide

C25H29ClN4O3 — CID 69221187

About 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide (PubChem CID 69221187) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide
• PubChem CID: 69221187
• Molecular Formula: C25H29ClN4O3
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.19
• IUPAC Name: 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide
• SMILES: C[C@H](Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@@H](O)c1ccc(N)nc1
• InChI: InChI=1S/C25H29ClN4O3/c1-16(28-15-23(32)19-5-8-24(27)29-13-19)9-17-3-2-4-18(10-17)11-25(33)30-14-20-12-21(26)6-7-22(20)31/h2-8,10,12-13,16,23,28,31-32H,9,11,14-15H2,1H3,(H2,27,29)(H,30,33)/t16-,23-/m1/s1
• InChIKey: FIEGIBKRZRJPSL-WAIKUNEKSA-N
• XLogP: 3.14
• TPSA: 120.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide (CID 69221187) is 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@@H](O)c1ccc(N)nc1.

What is the InChIKey of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide?

The InChIKey is FIEGIBKRZRJPSL-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-16(28-15-23(32)19-5-8-24(27)29-13-19)9-17-3-2-4-18(10-17)11-25(33)30-14-20-12-21(26)6-7-22(20)31/h2-8,10,12-13,16,23,28,31-32H,9,11,14-15H2,1H3,(H2,27,29)(H,30,33)/t16-,23-/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide?

2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide has a molecular weight of 468.99 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 69221187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).